Found 3 results

Search term: MF = 'C_{14}H_{19}IN_{2}O_{7}'
ChemSpider 2D Image | 6-Iodo-2',3'-O-isopropylidene-5'-O-(methoxymethyl)uridine | C14H19IN2O7

6-Iodo-2',3'-O-isopropylidene-5'-O-(methoxymethyl)uridine

  • Molecular FormulaC14H19IN2O7
  • Average mass454.214 Da
  • Monoisotopic mass454.023682 Da
  • ChemSpider ID10543069

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6-Iod-2',3'-O-isopropyliden-5'-O-(methoxymethyl)uridin [German] [ACD/IUPAC Name]
6-Iodo-2',3'-O-isopropylidene-5'-O-(methoxymethyl)uridine [ACD/IUPAC Name]
6-Iodo-2',3'-O-isopropylidène-5'-O-(méthoxyméthyl)uridine [French] [ACD/IUPAC Name]
98854-10-5 [RN]
Uridine, 6-iodo-5'-O-(methoxymethyl)-2',3'-O-(1-methylethylidene)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 89.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.78
ACD/KOC (pH 5.5): 106.51
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 3.92
ACD/KOC (pH 7.4): 87.51
Polar Surface Area: 96 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 258.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  540
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2020.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.508E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -17.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3894
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9399  (months      )
   Biowin4 (Primary Survey Model) :   2.9903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4082
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8869
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 18.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  4.53E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2721 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
      Half-Life =    46.775 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  4E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.12E+016  hours   (1.3E+015 days)
    Half-Life from Model Lake : 3.403E+017  hours   (1.418E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.59e-009       3.11         1000       
   Water     47.4            1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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